PENTAERYTHRITOL MONOSTEARATE

Mainterm	PENTAERYTHRITOL MONOSTEARATE
CAS Reg.No.(or other ID)	78-23-9
Regnum	175.105 178.2010

From www.fda.gov

2D Structure
CID	60973
IUPAC Name	[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octadecanoate
InChI	InChI=1S/C23H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h24-26H,2-21H2,1H3
InChI Key	TXQVDVNAKHFQPP-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
Molecular Formula	C23H46O5
Wikipedia	pentaerythrityl stearate

From Pubchem

Property Name	Property Value
Molecular Weight	402.616
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	22
Complexity	334.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A D g C g g A I C C A A A B g A I A A C Q C A A A A A A A A A A A A A E A A A A A E B I A A A A C Q A A F A A A A A A G I y K C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	87.0
Monoisotopic Mass	402.335
Exact Mass	402.335
XLogP3	None
XLogP3-AA	6.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8536
Human Intestinal Absorption	HIA+	0.8863
Caco-2 Permeability	Caco2-	0.5183
P-glycoprotein Substrate	Substrate	0.5623
P-glycoprotein Inhibitor	Non-inhibitor	0.9124
P-glycoprotein Inhibitor	Non-inhibitor	0.8196
Renal Organic Cation Transporter	Non-inhibitor	0.8952
Distribution
Subcellular localization	Mitochondria	0.7249
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8557
CYP450 2D6 Substrate	Non-substrate	0.8728
CYP450 3A4 Substrate	Non-substrate	0.6679
CYP450 1A2 Inhibitor	Non-inhibitor	0.7156
CYP450 2C9 Inhibitor	Non-inhibitor	0.8333
CYP450 2D6 Inhibitor	Non-inhibitor	0.9081
CYP450 2C19 Inhibitor	Non-inhibitor	0.8738
CYP450 3A4 Inhibitor	Non-inhibitor	0.8818
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9262
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9725
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7903
AMES Toxicity	Non AMES toxic	0.9149
Carcinogens	Non-carcinogens	0.7112
Fish Toxicity	High FHMT	0.6816
Tetrahymena Pyriformis Toxicity	High TPT	0.9684
Honey Bee Toxicity	High HBT	0.6866
Biodegradation	Not ready biodegradable	0.5107
Acute Oral Toxicity	IV	0.5173
Carcinogenicity (Three-class)	Non-required	0.6385

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1370	LogS
Caco-2 Permeability	0.3325	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.1220	LD50, mol/kg
Fish Toxicity	2.4098	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4980	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.